4,9-dimethyl-2,11-bis(2-methylpropyl)perylene

C30H32 — CID 123592289

IUPAC4,9-dimethyl-2,11-bis(2-methylpropyl)perylene
SMILESCc1ccc2c3ccc(C)c4cc(CC(C)C)cc(c5cc(CC(C)C)cc1c25)c43
InChIInChI=1S/C30H32/c1-17(2)11-21-13-25-19(5)7-9-23-24-10-8-20(6)26-14-22(12-18(3)4)16-28(30(24)26)27(15-21)29(23)25/h7-10,13-18H,11-12H2,1-6H3
InChIKeyYXOOOLWWFCFBGJ-UHFFFAOYSA-N
MW392.59 g/mol
LogP8.75
Rot. Bonds4

About 4,9-dimethyl-2,11-bis(2-methylpropyl)perylene

4,9-dimethyl-2,11-bis(2-methylpropyl)perylene (PubChem CID 123592289) has the molecular formula C30H32 and a molecular weight of 392.59 g/mol. Its IUPAC name is 4,9-dimethyl-2,11-bis(2-methylpropyl)perylene.

Molecular Properties

Compound Name4,9-dimethyl-2,11-bis(2-methylpropyl)perylene
PubChem CID123592289
Molecular FormulaC30H32
Molecular Weight392.59 g/mol
Exact Mass392.25
IUPAC Name4,9-dimethyl-2,11-bis(2-methylpropyl)perylene
SMILESCc1ccc2c3ccc(C)c4cc(CC(C)C)cc(c5cc(CC(C)C)cc1c25)c43
InChIInChI=1S/C30H32/c1-17(2)11-21-13-25-19(5)7-9-23-24-10-8-20(6)26-14-22(12-18(3)4)16-28(30(24)26)27(15-21)29(23)25/h7-10,13-18H,11-12H2,1-6H3
InChIKeyYXOOOLWWFCFBGJ-UHFFFAOYSA-N
XLogP8.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,9-dimethyl-2,11-bis(2-methylpropyl)perylene?
The IUPAC name of 4,9-dimethyl-2,11-bis(2-methylpropyl)perylene (CID 123592289) is 4,9-dimethyl-2,11-bis(2-methylpropyl)perylene.
What is the SMILES notation for 4,9-dimethyl-2,11-bis(2-methylpropyl)perylene?
The canonical SMILES for 4,9-dimethyl-2,11-bis(2-methylpropyl)perylene is Cc1ccc2c3ccc(C)c4cc(CC(C)C)cc(c5cc(CC(C)C)cc1c25)c43.
What is the InChIKey of 4,9-dimethyl-2,11-bis(2-methylpropyl)perylene?
The InChIKey is YXOOOLWWFCFBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32/c1-17(2)11-21-13-25-19(5)7-9-23-24-10-8-20(6)26-14-22(12-18(3)4)16-28(30(24)26)27(15-21)29(23)25/h7-10,13-18H,11-12H2,1-6H3.
What are the key properties of 4,9-dimethyl-2,11-bis(2-methylpropyl)perylene?
4,9-dimethyl-2,11-bis(2-methylpropyl)perylene has a molecular weight of 392.59 g/mol, XLogP of 8.75, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dimethyl-2,11-bis(2-methylpropyl)perylene is sourced from PubChem (CID 123592289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).